element(s): ['C', 'O'] AFLOW prototype label: AB2_hR24_167_be_cf Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.452872', '1.238021', '0.090834503', '0.5013467', '0.9033208', '0.33384816', '0.40595566'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.2513467 0. 0.25 ] [0. 0. 0.0908345 ] [0.35561259 0.14175255 0.54770821]] spacegroup = 167 cell = [[10.4529, 0, 0], [-5.22645, 9.0524769432184, 0], [0, 0, 12.9409]] ========================================= Step Time Energy fmax BFGS: 0 16:44:41 910.813159 381.627833 BFGS: 1 16:44:42 247.002071 191.485764 BFGS: 2 16:44:42 -24.058371 121.666055 BFGS: 3 16:44:43 -49.855614 116.533352 BFGS: 4 16:44:43 -175.826528 66.994772 BFGS: 5 16:44:44 -247.823171 36.876842 BFGS: 6 16:44:44 -289.178769 15.188411 BFGS: 7 16:44:45 -300.998798 5.318437 BFGS: 8 16:44:45 -303.585479 1.198817 BFGS: 9 16:44:46 -303.650466 1.135321 BFGS: 10 16:44:47 -303.843723 1.034584 BFGS: 11 16:44:47 -304.025907 0.973676 BFGS: 12 16:44:48 -304.205157 1.022591 BFGS: 13 16:44:49 -304.383924 1.079079 BFGS: 14 16:44:49 -304.563074 1.132942 BFGS: 15 16:44:50 -304.743210 1.184158 BFGS: 16 16:44:51 -304.924569 1.233179 BFGS: 17 16:44:51 -305.106951 1.280868 BFGS: 18 16:44:52 -305.292710 1.324916 BFGS: 19 16:44:53 -305.483765 1.371467 BFGS: 20 16:44:53 -305.681588 1.483331 BFGS: 21 16:44:54 -305.887205 1.572668 BFGS: 22 16:44:55 -306.101237 1.640764 BFGS: 23 16:44:55 -306.323964 1.689157 BFGS: 24 16:44:56 -306.555409 1.719485 BFGS: 25 16:44:56 -306.795408 1.733390 BFGS: 26 16:44:57 -307.043400 1.732475 BFGS: 27 16:44:58 -307.298409 1.718335 BFGS: 28 16:44:58 -307.560104 1.692493 BFGS: 29 16:44:59 -307.828178 1.656365 BFGS: 30 16:44:59 -308.102366 1.611261 BFGS: 31 16:45:00 -308.382465 1.570923 BFGS: 32 16:45:00 -308.668341 1.573182 BFGS: 33 16:45:01 -308.959939 1.574316 BFGS: 34 16:45:02 -309.257293 1.574555 BFGS: 35 16:45:02 -309.560524 1.574116 BFGS: 36 16:45:03 -309.869849 1.573210 BFGS: 37 16:45:03 -310.185581 1.572038 BFGS: 38 16:45:04 -310.508137 1.570786 BFGS: 39 16:45:05 -310.838038 1.569633 BFGS: 40 16:45:06 -311.175923 1.568742 BFGS: 41 16:45:06 -311.522553 1.568269 BFGS: 42 16:45:07 -311.878827 1.568359 BFGS: 43 16:45:08 -312.245804 1.569148 BFGS: 44 16:45:08 -312.624723 1.570772 BFGS: 45 16:45:09 -313.017040 1.573365 BFGS: 46 16:45:10 -313.424471 1.577067 BFGS: 47 16:45:10 -313.849047 1.582030 BFGS: 48 16:45:11 -314.293186 1.588423 BFGS: 49 16:45:12 -314.759910 1.609409 BFGS: 50 16:45:12 -315.256371 1.618843 BFGS: 51 16:45:13 -315.783399 1.630682 BFGS: 52 16:45:14 -316.346230 1.645159 BFGS: 53 16:45:14 -316.951355 1.662658 BFGS: 54 16:45:15 -317.606868 1.683712 BFGS: 55 16:45:16 -318.322916 1.709022 BFGS: 56 16:45:16 -319.112321 1.743461 BFGS: 57 16:45:17 -319.991782 1.805166 BFGS: 58 16:45:18 -320.980378 1.864758 BFGS: 59 16:45:18 -322.106023 1.933315 BFGS: 60 16:45:19 -323.403719 2.161164 BFGS: 61 16:45:19 -324.919560 2.431367 BFGS: 62 16:45:20 -326.715121 2.754221 BFGS: 63 16:45:21 -328.876590 3.145128 BFGS: 64 16:45:21 -331.516213 3.618198 BFGS: 65 16:45:22 -334.805037 4.198214 BFGS: 66 16:45:23 -338.998143 4.921242 BFGS: 67 16:45:23 -344.491371 5.844212 BFGS: 68 16:45:24 -351.905505 7.028518 BFGS: 69 16:45:24 -362.174390 8.538967 BFGS: 70 16:45:25 -376.443790 10.230697 BFGS: 71 16:45:26 -394.094870 10.834196 BFGS: 72 16:45:26 -407.941579 6.813942 BFGS: 73 16:45:27 -409.914576 5.869106 BFGS: 74 16:45:28 -411.281298 5.517319 BFGS: 75 16:45:28 -412.537533 5.144153 BFGS: 76 16:45:29 -413.690475 4.751574 BFGS: 77 16:45:29 -414.742305 4.351954 BFGS: 78 16:45:30 -415.698495 3.950347 BFGS: 79 16:45:31 -416.565047 3.549655 BFGS: 80 16:45:31 -417.348030 3.189099 BFGS: 81 16:45:32 -418.053703 3.041962 BFGS: 82 16:45:33 -418.688621 2.898857 BFGS: 83 16:45:33 -419.259662 2.760837 BFGS: 84 16:45:34 -419.773974 2.628932 BFGS: 85 16:45:35 -420.238870 2.504097 BFGS: 86 16:45:35 -420.661677 2.387178 BFGS: 87 16:45:36 -421.049567 2.278867 BFGS: 88 16:45:37 -421.409383 2.179680 BFGS: 89 16:45:37 -421.747467 2.089936 BFGS: 90 16:45:38 -422.069525 2.009755 BFGS: 91 16:45:38 -422.380534 1.939070 BFGS: 92 16:45:39 -422.684689 1.877640 BFGS: 93 16:45:40 -422.985396 1.892120 BFGS: 94 16:45:40 -423.285293 1.928468 BFGS: 95 16:45:41 -423.586250 1.966392 BFGS: 96 16:45:42 -423.889209 2.006217 BFGS: 97 16:45:42 -424.207452 2.033058 BFGS: 98 16:45:43 -424.545275 2.060921 BFGS: 99 16:45:44 -424.901518 2.092362 BFGS: 100 16:45:44 -425.271307 2.127466 BFGS: 101 16:45:45 -425.649075 2.178850 BFGS: 102 16:45:46 -426.031522 2.215104 BFGS: 103 16:45:46 -426.411629 2.250151 BFGS: 104 16:45:47 -426.787642 2.281393 BFGS: 105 16:45:48 -427.159816 2.308517 BFGS: 106 16:45:48 -427.529654 2.332584 BFGS: 107 16:45:49 -427.899421 2.354882 BFGS: 108 16:45:50 -428.269318 2.374645 BFGS: 109 16:45:50 -428.639899 2.394974 BFGS: 110 16:45:51 -429.011456 2.414693 BFGS: 111 16:45:51 -429.384290 2.433978 BFGS: 112 16:45:52 -429.760158 2.452913 BFGS: 113 16:45:53 -430.141408 2.476086 BFGS: 114 16:45:53 -430.519968 2.490984 BFGS: 115 16:45:54 -430.901858 2.510211 BFGS: 116 16:45:54 -431.284811 2.527392 BFGS: 117 16:45:55 -431.670156 2.545689 BFGS: 118 16:45:56 -432.057227 2.563235 BFGS: 119 16:45:56 -432.446552 2.581258 BFGS: 120 16:45:57 -432.837839 2.598881 BFGS: 121 16:45:57 -433.232034 2.618657 BFGS: 122 16:45:58 -433.633119 2.640975 BFGS: 123 16:45:58 -434.029038 2.648564 BFGS: 124 16:45:59 -434.436314 2.680570 BFGS: 125 16:46:00 -434.817249 2.649713 BFGS: 126 16:46:00 -435.206075 2.628510 BFGS: 127 16:46:01 -435.588749 2.598289 BFGS: 128 16:46:02 -436.011265 2.638896 BFGS: 129 16:46:02 -436.420738 2.641682 BFGS: 130 16:46:03 -436.853203 2.687921 BFGS: 131 16:46:04 -437.332625 2.930027 BFGS: 132 16:46:04 -437.754819 2.917483 BFGS: 133 16:46:05 -438.182801 2.974532 BFGS: 134 16:46:05 -438.610735 3.037836 BFGS: 135 16:46:06 -439.035260 3.111358 BFGS: 136 16:46:06 -439.453329 3.197917 BFGS: 137 16:46:07 -439.857622 3.302788 BFGS: 138 16:46:08 -440.233699 3.432897 BFGS: 139 16:46:08 -440.561889 3.581573 BFGS: 140 16:46:09 -440.999073 3.502074 BFGS: 141 16:46:10 -441.378707 3.512713 BFGS: 142 16:46:10 -441.758613 3.519719 BFGS: 143 16:46:11 -442.139174 3.533944 BFGS: 144 16:46:11 -442.520377 3.592635 BFGS: 145 16:46:12 -442.902522 3.646851 BFGS: 146 16:46:13 -443.285740 3.697826 BFGS: 147 16:46:13 -443.670091 3.746399 BFGS: 148 16:46:14 -444.055599 3.793163 BFGS: 149 16:46:14 -444.442265 3.838554 BFGS: 150 16:46:15 -444.830078 3.882899 BFGS: 151 16:46:15 -445.219016 3.926452 BFGS: 152 16:46:16 -445.609056 3.969412 BFGS: 153 16:46:16 -446.000168 4.011938 BFGS: 154 16:46:17 -446.392321 4.054159 BFGS: 155 16:46:17 -446.785486 4.096181 BFGS: 156 16:46:17 -447.179631 4.138090 BFGS: 157 16:46:18 -447.574725 4.179957 BFGS: 158 16:46:19 -447.970739 4.221843 BFGS: 159 16:46:19 -448.367642 4.263797 BFGS: 160 16:46:20 -448.765407 4.305860 BFGS: 161 16:46:20 -449.164006 4.348067 BFGS: 162 16:46:21 -449.563414 4.390445 BFGS: 163 16:46:21 -449.963605 4.433019 BFGS: 164 16:46:22 -450.364555 4.475808 BFGS: 165 16:46:23 -450.766243 4.518827 BFGS: 166 16:46:23 -451.168644 4.562089 BFGS: 167 16:46:24 -451.571740 4.605605 BFGS: 168 16:46:24 -451.975509 4.649383 BFGS: 169 16:46:25 -452.379931 4.693428 BFGS: 170 16:46:26 -452.784990 4.737746 BFGS: 171 16:46:26 -453.190666 4.782340 BFGS: 172 16:46:27 -453.596942 4.827212 BFGS: 173 16:46:28 -454.003802 4.872363 BFGS: 174 16:46:28 -454.411230 4.917794 BFGS: 175 16:46:29 -454.819211 4.963505 BFGS: 176 16:46:30 -455.227729 5.009494 BFGS: 177 16:46:30 -455.637554 5.057987 BFGS: 178 16:46:31 -456.049301 5.104341 BFGS: 179 16:46:31 -456.461271 5.151090 BFGS: 180 16:46:32 -456.873786 5.198100 BFGS: 181 16:46:33 -457.286806 5.245378 BFGS: 182 16:46:33 -457.700324 5.292919 BFGS: 183 16:46:34 -458.114331 5.340720 BFGS: 184 16:46:35 -458.528816 5.388777 BFGS: 185 16:46:35 -458.943767 5.437086 BFGS: 186 16:46:36 -459.359175 5.485646 BFGS: 187 16:46:36 -459.775028 5.534453 BFGS: 188 16:46:37 -460.191317 5.583505 BFGS: 189 16:46:37 -460.608030 5.632798 BFGS: 190 16:46:38 -461.025158 5.682331 BFGS: 191 16:46:39 -461.442690 5.732099 BFGS: 192 16:46:39 -461.861347 5.789216 BFGS: 193 16:46:40 -462.282194 5.838957 BFGS: 194 16:46:41 -462.703009 5.894441 BFGS: 195 16:46:41 -463.124605 5.945294 BFGS: 196 16:46:42 -463.547062 5.996142 BFGS: 197 16:46:43 -463.969880 6.047225 BFGS: 198 16:46:43 -464.393077 6.098528 BFGS: 199 16:46:44 -464.816636 6.150051 BFGS: 200 16:46:44 -465.240537 6.201797 BFGS: 201 16:46:45 -465.664759 6.253768 BFGS: 202 16:46:46 -466.089266 6.305974 BFGS: 203 16:46:46 -466.513994 6.358435 BFGS: 204 16:46:47 -466.940637 6.410299 BFGS: 205 16:46:47 -467.366970 6.462809 BFGS: 206 16:46:48 -467.794932 6.514975 BFGS: 207 16:46:48 -468.223521 6.567421 BFGS: 208 16:46:49 -468.653820 6.619628 BFGS: 209 16:46:49 -469.085511 6.671873 BFGS: 210 16:46:50 -469.519226 6.723899 BFGS: 211 16:46:51 -469.954982 6.775812 BFGS: 212 16:46:51 -470.393204 6.827486 BFGS: 213 16:46:52 -470.834063 6.878954 BFGS: 214 16:46:52 -471.277893 6.930150 BFGS: 215 16:46:53 -471.724929 6.981077 BFGS: 216 16:46:54 -472.175468 7.031700 BFGS: 217 16:46:54 -472.629766 7.082014 BFGS: 218 16:46:55 -473.088100 7.131998 BFGS: 219 16:46:55 -473.550731 7.181646 BFGS: 220 16:46:56 -474.017920 7.230946 BFGS: 221 16:46:56 -474.489920 7.279894 BFGS: 222 16:46:57 -474.966977 7.328485 BFGS: 223 16:46:57 -475.449331 7.376717 BFGS: 224 16:46:58 -475.937213 7.424590 BFGS: 225 16:46:59 -476.430843 7.472105 BFGS: 226 16:46:59 -476.930436 7.519264 BFGS: 227 16:47:00 -477.436193 7.566072 BFGS: 228 16:47:00 -477.948309 7.612534 BFGS: 229 16:47:01 -478.466965 7.658658 BFGS: 230 16:47:01 -478.992337 7.704449 BFGS: 231 16:47:02 -479.524586 7.749918 BFGS: 232 16:47:03 -480.063868 7.795073 BFGS: 233 16:47:03 -480.610325 7.839924 BFGS: 234 16:47:04 -481.164095 7.884481 BFGS: 235 16:47:04 -481.725302 7.928757 BFGS: 236 16:47:05 -482.294065 7.972761 BFGS: 237 16:47:06 -482.870493 8.016507 BFGS: 238 16:47:06 -483.454689 8.060005 BFGS: 239 16:47:07 -484.046748 8.103269 BFGS: 240 16:47:07 -484.646757 8.146311 BFGS: 241 16:47:08 -485.254799 8.189143 BFGS: 242 16:47:08 -485.870950 8.231778 BFGS: 243 16:47:09 -486.495279 8.274228 BFGS: 244 16:47:10 -487.127853 8.316506 BFGS: 245 16:47:10 -487.768732 8.358624 BFGS: 246 16:47:11 -488.417973 8.400595 BFGS: 247 16:47:11 -489.075880 8.447316 BFGS: 248 16:47:12 -489.742796 8.488880 BFGS: 249 16:47:12 -490.418054 8.530562 BFGS: 250 16:47:13 -491.101959 8.572008 BFGS: 251 16:47:14 -491.794397 8.613455 BFGS: 252 16:47:14 -492.495501 8.654774 BFGS: 253 16:47:15 -493.205252 8.696064 BFGS: 254 16:47:15 -493.924020 8.748111 BFGS: 255 16:47:16 -494.652875 8.788638 BFGS: 256 16:47:16 -495.389956 8.840201 BFGS: 257 16:47:17 -496.137373 8.880821 BFGS: 258 16:47:18 -496.893128 8.922333 BFGS: 259 16:47:18 -497.658037 8.963277 BFGS: 260 16:47:19 -498.431726 9.014564 BFGS: 261 16:47:20 -499.215082 9.056659 BFGS: 262 16:47:20 -500.008165 9.097117 BFGS: 263 16:47:21 -500.810105 9.141998 BFGS: 264 16:47:21 -501.622266 9.181890 BFGS: 265 16:47:22 -502.442592 9.223827 BFGS: 266 16:47:23 -503.272452 9.264578 BFGS: 267 16:47:23 -504.111042 9.306290 BFGS: 268 16:47:24 -504.958942 9.347534 BFGS: 269 16:47:24 -505.815843 9.389273 BFGS: 270 16:47:25 -506.682216 9.430952 BFGS: 271 16:47:26 -507.558449 9.473357 BFGS: 272 16:47:26 -508.444202 9.515020 BFGS: 273 16:47:27 -509.339078 9.557397 BFGS: 274 16:47:27 -510.243391 9.599515 BFGS: 275 16:47:28 -511.156998 9.642052 BFGS: 276 16:47:29 -512.080054 9.684558 BFGS: 277 16:47:29 -513.012522 9.727354 BFGS: 278 16:47:30 -513.954491 9.770234 BFGS: 279 16:47:30 -514.905972 9.813354 BFGS: 280 16:47:31 -515.867029 9.856618 BFGS: 281 16:47:32 -516.837693 9.900106 BFGS: 282 16:47:32 -517.818017 9.943776 BFGS: 283 16:47:33 -518.808247 9.995460 BFGS: 284 16:47:34 -519.808643 10.040045 BFGS: 285 16:47:34 -520.818930 10.083992 BFGS: 286 16:47:35 -521.839002 10.128806 BFGS: 287 16:47:36 -522.869016 10.173432 BFGS: 288 16:47:36 -523.909679 10.227552 BFGS: 289 16:47:37 -524.961333 10.284161 BFGS: 290 16:47:38 -526.025056 10.331488 BFGS: 291 16:47:38 -527.099016 10.376322 BFGS: 292 16:47:39 -528.183968 10.432340 BFGS: 293 16:47:39 -529.279344 10.483821 BFGS: 294 16:47:40 -530.386078 10.531228 BFGS: 295 16:47:41 -531.503187 10.577880 BFGS: 296 16:47:41 -532.630794 10.625627 BFGS: 297 16:47:42 -533.768908 10.673089 BFGS: 298 16:47:43 -534.917660 10.721329 BFGS: 299 16:47:43 -536.077071 10.769557 BFGS: 300 16:47:44 -537.247266 10.818390 BFGS: 301 16:47:44 -538.428857 10.877055 BFGS: 302 16:47:45 -539.621425 10.937265 BFGS: 303 16:47:46 -540.825234 10.998247 BFGS: 304 16:47:46 -542.040470 11.046758 BFGS: 305 16:47:47 -543.267288 11.098382 BFGS: 306 16:47:48 -544.505018 11.148262 BFGS: 307 16:47:48 -545.754407 11.200265 BFGS: 308 16:47:49 -547.014998 11.251316 BFGS: 309 16:47:50 -548.287368 11.303898 BFGS: 310 16:47:50 -549.571214 11.356024 BFGS: 311 16:47:51 -550.866993 11.409319 BFGS: 312 16:47:51 -552.174520 11.462479 BFGS: 313 16:47:52 -553.494165 11.516586 BFGS: 314 16:47:53 -554.825830 11.570773 BFGS: 315 16:47:53 -556.169828 11.625771 BFGS: 316 16:47:54 -557.526279 11.680997 BFGS: 317 16:47:54 -558.895701 11.737011 BFGS: 318 16:47:55 -560.277832 11.803734 BFGS: 319 16:47:56 -561.672771 11.860060 BFGS: 320 16:47:56 -563.081041 11.918085 BFGS: 321 16:47:57 -564.502520 11.979659 BFGS: 322 16:47:58 -565.938699 12.037960 BFGS: 323 16:47:58 -567.388630 12.097619 BFGS: 324 16:47:59 -568.851978 12.157223 BFGS: 325 16:48:00 -570.329395 12.218008 BFGS: 326 16:48:00 -571.820684 12.278950 BFGS: 327 16:48:01 -573.326419 12.340961 BFGS: 328 16:48:02 -574.846518 12.403292 BFGS: 329 16:48:03 -576.381502 12.466627 BFGS: 330 16:48:04 -577.931386 12.530414 BFGS: 331 16:48:04 -579.496668 12.595174 BFGS: 332 16:48:05 -581.077448 12.660497 BFGS: 333 16:48:06 -582.674219 12.726789 BFGS: 334 16:48:07 -584.287166 12.793742 BFGS: 335 16:48:08 -585.916797 12.861682 BFGS: 336 16:48:09 -587.563926 12.937201 BFGS: 337 16:48:10 -589.229493 13.006810 BFGS: 338 16:48:11 -590.913085 13.077572 BFGS: 339 16:48:12 -592.615012 13.149142 BFGS: 340 16:48:12 -594.336939 13.228667 BFGS: 341 16:48:13 -596.077713 13.301263 BFGS: 342 16:48:14 -597.840024 13.377235 BFGS: 343 16:48:15 -599.622172 13.452339 BFGS: 344 16:48:16 -601.427259 13.530562 BFGS: 345 16:48:17 -603.254078 13.608367 BFGS: 346 16:48:17 -605.090077 13.702977 BFGS: 347 16:48:18 -606.948533 13.780822 BFGS: 348 16:48:19 -608.803022 13.864597 BFGS: 349 16:48:19 -610.682411 13.944540 BFGS: 350 16:48:20 -612.560226 14.030022 BFGS: 351 16:48:21 -614.463189 14.112185 BFGS: 352 16:48:22 -616.366894 14.199750 BFGS: 353 16:48:22 -618.297658 14.293535 BFGS: 354 16:48:23 -620.235464 14.383850 BFGS: 355 16:48:24 -622.202923 14.471508 BFGS: 356 16:48:25 -624.177446 14.564889 BFGS: 357 16:48:25 -626.186852 14.659290 BFGS: 358 16:48:26 -628.209802 14.756988 BFGS: 359 16:48:27 -630.279199 14.856141 BFGS: 360 16:48:27 -632.364554 14.960303 BFGS: 361 16:48:28 -634.509972 15.059607 BFGS: 362 16:48:29 -636.684417 15.172270 BFGS: 363 16:48:29 -638.941386 15.279830 BFGS: 364 16:48:30 -641.255947 15.396169 BFGS: 365 16:48:31 -643.677489 15.513036 BFGS: 366 16:48:31 -646.189793 15.639721 BFGS: 367 16:48:32 -648.850647 15.768487 BFGS: 368 16:48:33 -651.649043 15.907520 BFGS: 369 16:48:33 -654.647928 16.050198 BFGS: 370 16:48:34 -657.846119 16.199002 BFGS: 371 16:48:35 -661.307750 16.355566 BFGS: 372 16:48:35 -665.046593 16.519079 BFGS: 373 16:48:36 -669.125468 16.685027 BFGS: 374 16:48:37 -673.581038 16.852198 BFGS: 375 16:48:37 -678.478866 17.014735 BFGS: 376 16:48:38 -683.877663 17.165540 BFGS: 377 16:48:39 -689.847383 17.291813 BFGS: 378 16:48:39 -696.444355 17.372945 BFGS: 379 16:48:40 -703.677988 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16:52:58 -1534.396844 20.043738 BFGS: 692 16:52:59 -1536.567746 19.898797 BFGS: 693 16:53:00 -1538.766558 19.674745 BFGS: 694 16:53:01 -1540.993112 19.522024 BFGS: 695 16:53:02 -1543.246273 19.286761 BFGS: 696 16:53:03 -1545.525710 19.129989 BFGS: 697 16:53:04 -1547.830151 18.884341 BFGS: 698 16:53:05 -1550.159240 18.727643 BFGS: 699 16:53:06 -1552.512271 18.771183 BFGS: 700 16:53:06 -1554.888548 19.138744 BFGS: 701 16:53:07 -1557.287203 19.483943 BFGS: 702 16:53:08 -1559.709331 19.824887 BFGS: 703 16:53:09 -1562.151674 20.151802 BFGS: 704 16:53:10 -1564.616846 20.481319 BFGS: 705 16:53:11 -1567.105869 20.789619 BFGS: 706 16:53:12 -1569.620496 21.104501 BFGS: 707 16:53:13 -1572.162629 21.392503 BFGS: 708 16:53:15 -1574.726444 21.693723 BFGS: 709 16:53:15 -1577.287104 21.957290 BFGS: 710 16:53:16 -1579.847274 22.242057 BFGS: 711 16:53:17 -1582.398293 22.488621 BFGS: 712 16:53:18 -1584.944412 22.762971 BFGS: 713 16:53:19 -1587.481736 22.955976 BFGS: 714 16:53:20 -1590.009424 23.228134 BFGS: 715 16:53:21 -1592.520992 23.412331 BFGS: 716 16:53:22 -1595.018522 23.687456 BFGS: 717 16:53:23 -1597.497591 23.869705 BFGS: 718 16:53:24 -1599.964251 24.138923 BFGS: 719 16:53:25 -1602.417134 24.307212 BFGS: 720 16:53:26 -1604.858630 24.573227 BFGS: 721 16:53:27 -1607.290050 24.753134 BFGS: 722 16:53:28 -1609.726678 25.010758 BFGS: 723 16:53:29 -1612.158070 25.196356 BFGS: 724 16:53:30 -1614.600970 25.459854 BFGS: 725 16:53:31 -1617.053080 25.643100 BFGS: 726 16:53:32 -1619.523460 25.898226 BFGS: 727 16:53:33 -1622.008740 26.085875 BFGS: 728 16:53:34 -1624.515583 26.321984 BFGS: 729 16:53:35 -1627.037129 26.518774 BFGS: 730 16:53:36 -1629.578700 26.763083 BFGS: 731 16:53:37 -1632.134508 26.962912 BFGS: 732 16:53:38 -1634.705603 27.207049 BFGS: 733 16:53:39 -1637.285254 27.413541 BFGS: 734 16:53:41 -1639.873501 27.659352 BFGS: 735 16:53:42 -1642.465376 27.861876 BFGS: 736 16:53:43 -1645.057647 28.101471 BFGS: 737 16:53:44 -1647.653272 28.306514 BFGS: 738 16:53:45 -1650.256633 28.529745 BFGS: 739 16:53:46 -1652.875490 28.720140 BFGS: 740 16:53:47 -1655.523271 28.905668 BFGS: 741 16:53:48 -1658.214457 29.034991 BFGS: 742 16:53:49 -1660.971662 29.131716 BFGS: 743 16:53:50 -1663.792043 29.135491 BFGS: 744 16:53:51 -1666.441036 29.040433 BFGS: 745 16:53:52 -1668.963171 28.839151 BFGS: 746 16:53:53 -1671.385700 28.505122 BFGS: 747 16:53:54 -1673.750873 28.019573 BFGS: 748 16:53:55 -1676.095816 27.367990 BFGS: 749 16:53:56 -1678.458322 26.495241 BFGS: 750 16:53:57 -1680.879129 25.319564 BFGS: 751 16:53:58 -1683.386655 23.853926 BFGS: 752 16:53:59 -1686.048613 21.969021 BFGS: 753 16:54:00 -1688.945121 19.438548 BFGS: 754 16:54:01 -1691.063057 17.164182 BFGS: 755 16:54:02 -1692.569568 15.252191 BFGS: 756 16:54:03 -1693.735751 13.523774 BFGS: 757 16:54:04 -1694.674734 11.915713 BFGS: 758 16:54:05 -1695.444800 10.395319 BFGS: 759 16:54:06 -1696.075629 8.928003 BFGS: 760 16:54:07 -1696.575847 7.501665 BFGS: 761 16:54:08 -1696.944333 6.096609 BFGS: 762 16:54:09 -1697.172449 4.737422 BFGS: 763 16:54:10 -1697.247557 3.819093 BFGS: 764 16:54:11 -1697.268949 3.709664 BFGS: 765 16:54:12 -1697.326925 3.735685 BFGS: 766 16:54:13 -1697.378784 3.927316 BFGS: 767 16:54:14 -1697.511430 4.610714 BFGS: 768 16:54:15 -1697.710080 5.369027 BFGS: 769 16:54:16 -1697.949073 5.964835 BFGS: 770 16:54:18 -1698.216215 6.476030 BFGS: 771 16:54:19 -1698.495287 7.025285 BFGS: 772 16:54:20 -1698.837383 7.582202 BFGS: 773 16:54:21 -1699.267904 8.114076 BFGS: 774 16:54:22 -1699.807591 8.645437 BFGS: 775 16:54:23 -1700.462921 9.185705 BFGS: 776 16:54:24 -1701.241758 9.733498 BFGS: 777 16:54:25 -1702.153699 10.292751 BFGS: 778 16:54:26 -1703.204157 10.862654 BFGS: 779 16:54:27 -1704.394608 11.415363 BFGS: 780 16:54:28 -1705.732051 12.000824 BFGS: 781 16:54:29 -1707.206101 12.599309 BFGS: 782 16:54:30 -1708.791701 13.184997 BFGS: 783 16:54:31 -1710.479752 13.761482 BFGS: 784 16:54:32 -1712.254083 14.328941 BFGS: 785 16:54:33 -1714.079569 14.871577 BFGS: 786 16:54:35 -1715.945325 15.401362 BFGS: 787 16:54:36 -1717.800924 15.941765 BFGS: 788 16:54:37 -1719.597523 16.460704 BFGS: 789 16:54:38 -1721.299774 16.917092 BFGS: 790 16:54:39 -1722.876991 17.281495 BFGS: 791 16:54:40 -1724.296014 17.527246 BFGS: 792 16:54:41 -1725.523361 17.652358 BFGS: 793 16:54:42 -1726.539789 17.606307 BFGS: 794 16:54:43 -1727.375771 17.449679 BFGS: 795 16:54:44 -1728.091132 17.171193 BFGS: 796 16:54:45 -1728.752545 16.784810 BFGS: 797 16:54:46 -1729.422708 16.320408 BFGS: 798 16:54:47 -1730.145356 15.776860 BFGS: 799 16:54:48 -1730.961471 15.154248 BFGS: 800 16:54:49 -1731.912889 14.451945 BFGS: 801 16:54:50 -1733.043686 13.670167 BFGS: 802 16:54:51 -1734.400517 12.810421 BFGS: 803 16:54:52 -1736.032041 11.875828 BFGS: 804 16:54:53 -1737.987729 10.895646 BFGS: 805 16:54:54 -1740.292037 10.027681 BFGS: 806 16:54:55 -1743.029061 9.946923 BFGS: 807 16:54:56 -1746.177637 9.667792 BFGS: 808 16:54:57 -1749.671001 9.108308 BFGS: 809 16:54:59 -1752.227576 8.417214 BFGS: 810 16:55:00 -1754.036766 7.670959 BFGS: 811 16:55:01 -1755.342826 6.908150 BFGS: 812 16:55:02 -1756.301582 6.163725 BFGS: 813 16:55:03 -1757.027585 5.578042 BFGS: 814 16:55:04 -1757.596527 6.050926 BFGS: 815 16:55:05 -1758.078830 6.650991 BFGS: 816 16:55:06 -1758.506073 7.365993 BFGS: 817 16:55:07 -1758.896826 8.176679 BFGS: 818 16:55:08 -1759.268439 9.053260 BFGS: 819 16:55:09 -1759.624534 9.975862 BFGS: 820 16:55:10 -1759.968272 10.917879 BFGS: 821 16:55:11 -1760.302595 11.852447 BFGS: 822 16:55:12 -1760.631929 12.756132 BFGS: 823 16:55:13 -1760.962067 13.612712 BFGS: 824 16:55:14 -1761.299521 14.401770 BFGS: 825 16:55:15 -1761.646579 15.150934 BFGS: 826 16:55:16 -1762.001149 15.857672 BFGS: 827 16:55:17 -1762.374372 16.511273 BFGS: 828 16:55:18 -1762.762127 17.122107 BFGS: 829 16:55:19 -1763.160579 17.697309 BFGS: 830 16:55:20 -1763.555910 18.242800 BFGS: 831 16:55:22 -1763.953759 18.810499 BFGS: 832 16:55:23 -1764.383986 19.374123 BFGS: 833 16:55:24 -1764.875485 19.883707 BFGS: 834 16:55:25 -1765.441458 20.353455 BFGS: 835 16:55:26 -1766.104249 20.779403 BFGS: 836 16:55:27 -1766.874822 21.165058 BFGS: 837 16:55:28 -1767.703292 21.485075 BFGS: 838 16:55:30 -1768.597112 21.755801 BFGS: 839 16:55:31 -1769.562403 21.990631 BFGS: 840 16:55:32 -1770.605315 22.198464 BFGS: 841 16:55:33 -1771.731706 22.388444 BFGS: 842 16:55:34 -1772.942773 22.562336 BFGS: 843 16:55:35 -1774.242452 22.722764 BFGS: 844 16:55:36 -1775.634137 22.888956 BFGS: 845 16:55:37 -1777.122553 23.029330 BFGS: 846 16:55:38 -1778.702160 23.157333 BFGS: 847 16:55:39 -1780.380261 23.277345 BFGS: 848 16:55:40 -1782.153637 23.389288 BFGS: 849 16:55:42 -1784.012082 23.485983 BFGS: 850 16:55:43 -1785.956819 23.569300 BFGS: 851 16:55:44 -1787.986298 23.639916 BFGS: 852 16:55:45 -1790.099014 23.684922 BFGS: 853 16:55:46 -1792.299301 23.733790 BFGS: 854 16:55:47 -1794.575457 23.760923 BFGS: 855 16:55:48 -1796.935957 23.797221 BFGS: 856 16:55:49 -1799.363941 23.804582 BFGS: 857 16:55:51 -1801.869937 23.802181 BFGS: 858 16:55:52 -1804.453815 23.800594 BFGS: 859 16:55:53 -1807.105266 23.776286 BFGS: 860 16:55:54 -1809.841639 23.744188 BFGS: 861 16:55:55 -1812.655539 23.701656 BFGS: 862 16:55:56 -1815.559406 23.658703 BFGS: 863 16:55:58 -1818.552088 23.627434 BFGS: 864 16:55:59 -1821.611188 23.569572 BFGS: 865 16:56:00 -1824.764849 23.506626 BFGS: 866 16:56:01 -1828.010287 23.442520 BFGS: 867 16:56:02 -1831.346058 23.372621 BFGS: 868 16:56:03 -1834.769267 23.297812 BFGS: 869 16:56:05 -1838.287105 23.209009 BFGS: 870 16:56:06 -1841.914791 23.129610 BFGS: 871 16:56:07 -1845.630114 23.029232 BFGS: 872 16:56:08 -1849.449044 22.950435 BFGS: 873 16:56:09 -1853.346421 22.848987 BFGS: 874 16:56:10 -1857.309128 22.737696 BFGS: 875 16:56:12 -1861.323614 22.632597 BFGS: 876 16:56:13 -1865.415376 22.519350 BFGS: 877 16:56:14 -1869.571943 22.399122 BFGS: 878 16:56:15 -1873.801835 22.272128 BFGS: 879 16:56:16 -1878.101267 22.138450 BFGS: 880 16:56:18 -1882.476329 21.997668 BFGS: 881 16:56:19 -1886.925114 21.849697 BFGS: 882 16:56:20 -1891.451948 21.694076 BFGS: 883 16:56:21 -1896.055670 21.530709 BFGS: 884 16:56:22 -1900.739221 21.359183 BFGS: 885 16:56:23 -1905.501643 21.179416 BFGS: 886 16:56:25 -1910.345292 20.978027 BFGS: 887 16:56:26 -1915.266110 20.781938 BFGS: 888 16:56:27 -1920.269251 20.573279 BFGS: 889 16:56:28 -1925.345043 20.360857 BFGS: 890 16:56:29 -1930.508429 20.158671 BFGS: 891 16:56:31 -1935.758630 19.920846 BFGS: 892 16:56:32 -1941.067992 20.062181 BFGS: 893 16:56:33 -1946.456746 20.293506 BFGS: 894 16:56:34 -1951.909074 20.496462 BFGS: 895 16:56:35 -1957.431743 20.711471 BFGS: 896 16:56:36 -1963.001643 20.881695 BFGS: 897 16:56:38 -1968.644757 21.041277 BFGS: 898 16:56:39 -1974.326459 21.189451 BFGS: 899 16:56:40 -1980.062416 21.322724 BFGS: 900 16:56:41 -1985.828042 21.409852 BFGS: 901 16:56:42 -1991.623766 21.470989 BFGS: 902 16:56:44 -1997.444843 21.502874 BFGS: 903 16:56:45 -2003.280147 21.478679 BFGS: 904 16:56:46 -2009.187194 21.478707 BFGS: 905 16:56:47 -2015.026331 21.408094 BFGS: 906 16:56:48 -2020.812030 21.326773 BFGS: 907 16:56:50 -2026.456138 21.203804 BFGS: 908 16:56:51 -2031.759212 21.082937 BFGS: 909 16:56:52 -2036.886493 20.931054 BFGS: 910 16:56:53 -2041.684022 20.788589 BFGS: 911 16:56:55 -2046.312269 20.622227 BFGS: 912 16:56:56 -2050.644979 20.484351 BFGS: 913 16:56:57 -2054.843692 20.308584 BFGS: 914 16:56:58 -2058.772935 20.152899 BFGS: 915 16:57:00 -2062.593629 19.976790 BFGS: 916 16:57:01 -2066.186557 19.820455 BFGS: 917 16:57:02 -2069.699655 19.711469 BFGS: 918 16:57:03 -2073.069372 19.550842 BFGS: 919 16:57:04 -2076.345017 19.366402 BFGS: 920 16:57:06 -2079.468015 19.196313 BFGS: 921 16:57:07 -2082.520103 19.034106 BFGS: 922 16:57:08 -2085.452591 18.864600 BFGS: 923 16:57:09 -2088.328396 18.685795 BFGS: 924 16:57:10 -2091.100221 18.516177 BFGS: 925 16:57:12 -2093.838010 18.331877 BFGS: 926 16:57:13 -2096.479234 18.158387 BFGS: 927 16:57:14 -2099.103807 17.965893 BFGS: 928 16:57:15 -2101.633420 17.787029 BFGS: 929 16:57:17 -2104.163528 17.583759 BFGS: 930 16:57:18 -2106.594568 17.398789 BFGS: 931 16:57:19 -2109.044040 17.182464 BFGS: 932 16:57:20 -2111.385923 16.990850 BFGS: 933 16:57:21 -2113.763435 16.760024 BFGS: 934 16:57:22 -2116.024468 16.560576 BFGS: 935 16:57:24 -2118.332590 16.315553 BFGS: 936 16:57:25 -2120.521530 16.105780 BFGS: 937 16:57:26 -2122.758076 15.848541 BFGS: 938 16:57:27 -2124.882260 15.625553 BFGS: 939 16:57:28 -2127.044798 15.371930 BFGS: 940 16:57:30 -2129.117316 15.121780 BFGS: 941 16:57:31 -2131.188146 14.856726 BFGS: 942 16:57:32 -2133.196184 14.612808 BFGS: 943 16:57:33 -2135.206506 14.327090 BFGS: 944 16:57:34 -2137.149546 14.055762 BFGS: 945 16:57:36 -2139.089708 13.765645 BFGS: 946 16:57:37 -2140.962109 13.494322 BFGS: 947 16:57:38 -2142.831303 13.183010 BFGS: 948 16:57:39 -2144.632719 12.902887 BFGS: 949 16:57:41 -2146.427346 12.577414 BFGS: 950 16:57:42 -2148.151274 12.271520 BFGS: 951 16:57:43 -2149.868984 11.955569 BFGS: 952 16:57:45 -2151.515576 11.652997 BFGS: 953 16:57:46 -2153.159677 11.307498 BFGS: 954 16:57:47 -2154.716570 10.989117 BFGS: 955 16:57:48 -2156.283977 10.633849 BFGS: 956 16:57:50 -2157.741230 10.321725 BFGS: 957 16:57:51 -2159.236225 9.924497 BFGS: 958 16:57:52 -2160.597252 9.632919 BFGS: 959 16:57:53 -2162.009814 9.215610 BFGS: 960 16:57:55 -2163.282780 8.902262 BFGS: 961 16:57:56 -2164.589090 8.491152 BFGS: 962 16:57:57 -2165.781553 8.161611 BFGS: 963 16:57:58 -2166.978854 7.761414 BFGS: 964 16:58:00 -2168.087102 7.416815 BFGS: 965 16:58:01 -2169.179886 7.023163 BFGS: 966 16:58:02 -2170.198286 6.668682 BFGS: 967 16:58:03 -2171.189804 6.277868 BFGS: 968 16:58:05 -2172.114549 5.917893 BFGS: 969 16:58:06 -2173.006803 5.641491 BFGS: 970 16:58:07 -2173.837834 5.518381 BFGS: 971 16:58:09 -2174.632316 5.371306 BFGS: 972 16:58:10 -2175.364257 5.239803 BFGS: 973 16:58:11 -2176.064050 5.102804 BFGS: 974 16:58:12 -2176.700400 4.969072 BFGS: 975 16:58:14 -2177.300291 4.814553 BFGS: 976 16:58:15 -2177.838499 4.683141 BFGS: 977 16:58:16 -2178.341984 4.520944 BFGS: 978 16:58:17 -2178.782054 4.505061 BFGS: 979 16:58:19 -2179.190770 4.601377 BFGS: 980 16:58:20 -2179.533544 4.707595 BFGS: 981 16:58:21 -2179.848970 4.778435 BFGS: 982 16:58:22 -2180.097435 4.882668 BFGS: 983 16:58:24 -2180.317920 4.971388 BFGS: 984 16:58:25 -2180.478479 5.071064 BFGS: 985 16:58:26 -2180.604157 5.156270 BFGS: 986 16:58:28 -2180.678102 5.252001 BFGS: 987 16:58:29 -2180.713341 5.336321 BFGS: 988 16:58:30 -2180.717988 5.371797 BFGS: 989 16:58:31 -2180.719705 5.396071 BFGS: 990 16:58:33 -2180.720451 5.403000 BFGS: 991 16:58:34 -2180.721633 5.413234 BFGS: 992 16:58:35 -2180.721768 5.407939 BFGS: 993 16:58:36 -2180.722077 5.386289 BFGS: 994 16:58:38 -2180.722275 5.367177 BFGS: 995 16:58:39 -2180.722428 5.351236 BFGS: 996 16:58:40 -2180.722516 5.346256 BFGS: 997 16:58:42 -2180.722672 5.342913 BFGS: 998 16:58:43 -2180.723042 5.339261 BFGS: 999 16:58:44 -2180.724015 5.333198 BFGS: 1000 16:58:45 -2180.726544 5.321198 BFGS: 1001 16:58:46 -2180.733161 5.294680 BFGS: 1002 16:58:48 -2180.750337 5.232822 BFGS: 1003 16:58:49 -2180.794961 5.086318 BFGS: 1004 16:58:50 -2180.904914 4.704973 BFGS: 1005 16:58:51 -2181.135189 3.945315 BFGS: 1006 16:58:53 -2181.370608 3.287482 BFGS: 1007 16:58:54 -2181.581050 3.055965 BFGS: 1008 16:58:55 -2181.775290 2.821460 BFGS: 1009 16:58:56 -2181.952016 2.514842 BFGS: 1010 16:58:57 -2182.105910 2.182036 BFGS: 1011 16:58:59 -2182.239050 1.847278 BFGS: 1012 16:59:00 -2182.348061 1.439085 BFGS: 1013 16:59:01 -2182.429664 1.025402 BFGS: 1014 16:59:02 -2182.483144 0.601797 BFGS: 1015 16:59:04 -2182.507917 0.183502 BFGS: 1016 16:59:05 -2182.509840 0.014185 BFGS: 1017 16:59:06 -2182.509849 0.005661 BFGS: 1018 16:59:07 -2182.509852 0.001039 BFGS: 1019 16:59:08 -2182.509852 0.000480 BFGS: 1020 16:59:10 -2182.509852 0.000041 BFGS: 1021 16:59:11 -2182.509852 0.000004 BFGS: 1022 16:59:12 -2182.509852 0.000001 BFGS: 1023 16:59:13 -2182.509852 0.000000 BFGS: 1024 16:59:15 -2182.509852 0.000000 BFGS: 1025 16:59:16 -2182.509852 0.000000 Minimization converged after 1025 steps. Maximum force component: 1.945873601002981e-09 eV/Angstrom Maximum stress component: 1.2643861265046452e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.98609960e-32 1.30802107e-33] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [1.86926207e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 1.86926207e-01 2.50000000e-01] [8.13073793e-01 8.13073793e-01 2.50000000e-01] [8.53592874e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.20259540e-01 5.83333333e-01] [4.79740460e-01 1.46407126e-01 5.83333333e-01] [5.20259540e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.53592874e-01 9.16666667e-01] [1.46407126e-01 4.79740460e-01 9.16666667e-01] [8.13073793e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 8.13073793e-01 7.50000000e-01] [1.86926207e-01 1.86926207e-01 7.50000000e-01] [4.79740460e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.46407126e-01 8.33333333e-02] [8.53592874e-01 5.20259540e-01 8.33333333e-02] [1.46407126e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.79740460e-01 4.16666667e-01] [5.20259540e-01 8.53592874e-01 4.16666667e-01] [0.00000000e+00 0.00000000e+00 1.35725635e-01] [1.00000000e+00 1.00000000e+00 3.64274365e-01] [6.66666667e-01 3.33333333e-01 4.69058968e-01] [6.66666667e-01 3.33333333e-01 6.97607699e-01] [3.33333333e-01 6.66666667e-01 8.02392301e-01] [3.33333333e-01 6.66666667e-01 3.09410320e-02] [1.00000000e+00 1.00000000e+00 8.64274365e-01] [1.07267724e-17 0.00000000e+00 6.35725635e-01] [6.66666667e-01 3.33333333e-01 1.97607699e-01] [6.66666667e-01 3.33333333e-01 9.69058968e-01] [3.33333333e-01 6.66666667e-01 5.30941032e-01] [3.33333333e-01 6.66666667e-01 3.02392301e-01] [2.09428689e-01 8.82714494e-01 6.46291300e-01] [1.17285506e-01 3.26714195e-01 6.46291300e-01] [6.73285805e-01 7.90571311e-01 6.46291300e-01] [8.82714494e-01 2.09428689e-01 8.53708700e-01] [3.26714195e-01 1.17285506e-01 8.53708700e-01] [7.90571311e-01 6.73285805e-01 8.53708700e-01] [8.76095356e-01 2.16047827e-01 9.79624634e-01] [7.83952173e-01 6.60047529e-01 9.79624634e-01] [3.39952471e-01 1.23904644e-01 9.79624634e-01] [5.49381161e-01 5.42762022e-01 1.87042033e-01] [9.93380862e-01 4.50618839e-01 1.87042033e-01] [4.57237978e-01 6.61913808e-03 1.87042033e-01] [5.42762022e-01 5.49381161e-01 3.12957967e-01] [4.50618839e-01 9.93380862e-01 3.12957967e-01] [6.61913808e-03 4.57237978e-01 3.12957967e-01] [2.16047827e-01 8.76095356e-01 5.20375366e-01] [6.60047529e-01 7.83952173e-01 5.20375366e-01] [1.23904644e-01 3.39952471e-01 5.20375366e-01] [7.90571311e-01 1.17285506e-01 3.53708700e-01] [8.82714494e-01 6.73285805e-01 3.53708700e-01] [3.26714195e-01 2.09428689e-01 3.53708700e-01] [1.17285506e-01 7.90571311e-01 1.46291300e-01] [6.73285805e-01 8.82714494e-01 1.46291300e-01] [2.09428689e-01 3.26714195e-01 1.46291300e-01] [4.57237978e-01 4.50618839e-01 6.87042033e-01] [5.49381161e-01 6.61913808e-03 6.87042033e-01] [9.93380862e-01 5.42762022e-01 6.87042033e-01] [7.83952173e-01 1.23904644e-01 4.79624634e-01] [3.39952471e-01 2.16047827e-01 4.79624634e-01] [8.76095356e-01 6.60047529e-01 4.79624634e-01] [1.23904644e-01 7.83952173e-01 2.03753663e-02] [2.16047827e-01 3.39952471e-01 2.03753663e-02] [6.60047529e-01 8.76095356e-01 2.03753663e-02] [4.50618839e-01 4.57237978e-01 8.12957967e-01] [6.61913808e-03 5.49381161e-01 8.12957967e-01] [5.42762022e-01 9.93380862e-01 8.12957967e-01]] cellpar = Cell([[4.4670014798341, 1.2574322250683214e-16, -2.3877501297364823e-16], [-2.23350073991705, 3.868536760278803, 4.618176933535982e-16], [3.4829070741435377e-16, 2.702564170953002e-15, 10.125615475169692]]) forces = [[-2.00467503e-28 5.49990228e-44 2.27205751e-28] [-1.00233752e-28 3.50797682e-44 1.42003594e-28] [-2.50584379e-29 -4.34024876e-29 1.13602876e-28] [ 3.75876569e-29 -2.17012438e-29 -1.98805032e-28] [-2.00467503e-28 5.49990228e-44 2.27205751e-28] [ 4.88449640e-45 3.79012839e-44 1.42003594e-28] [-1.94587360e-09 -5.51223119e-26 1.03899346e-25] [ 9.72936801e-10 -1.68517597e-09 -2.01229526e-25] [ 9.72936801e-10 1.68517597e-09 9.70461732e-26] [-1.94587360e-09 -5.49052995e-26 1.03842544e-25] [ 9.72936801e-10 -1.68517597e-09 -2.01201125e-25] [ 9.72936801e-10 1.68517597e-09 9.67905668e-26] [-1.94587360e-09 -5.51223119e-26 1.03672140e-25] [ 9.72936801e-10 -1.68517597e-09 -2.01172724e-25] [ 9.72936801e-10 1.68517597e-09 9.69609711e-26] [ 1.94587360e-09 5.49052995e-26 -1.04353757e-25] [-9.72936801e-10 1.68517597e-09 2.01030721e-25] [-9.72936801e-10 -1.68517597e-09 -9.70745739e-26] [ 1.94587360e-09 5.42542622e-26 -1.04012948e-25] [-9.72936801e-10 1.68517597e-09 2.01059122e-25] [-9.72936801e-10 -1.68517597e-09 -9.68189675e-26] [ 1.94587360e-09 5.49487020e-26 -1.03899346e-25] [-9.72936801e-10 1.68517597e-09 2.01172724e-25] [-9.72936801e-10 -1.68517597e-09 -9.69751714e-26] [ 3.24170174e-26 2.51732773e-25 9.44623105e-10] [-3.27678355e-26 -2.52123396e-25 -9.44623105e-10] [ 3.21999095e-26 2.51862981e-25 9.44623105e-10] [-3.26174849e-26 -2.52079993e-25 -9.44623105e-10] [ 3.21413746e-26 2.52036591e-25 9.44623105e-10] [-3.28680693e-26 -2.52079993e-25 -9.44623105e-10] [-3.26926602e-26 -2.52036591e-25 -9.44623105e-10] [ 3.21413746e-26 2.52210201e-25 9.44623105e-10] [-3.26676018e-26 -2.52079993e-25 -9.44623105e-10] [ 3.26425434e-26 2.52210201e-25 9.44623105e-10] [-3.23919590e-26 -2.51776176e-25 -9.44623105e-10] [ 3.24170174e-26 2.52079993e-25 9.44623105e-10] [ 1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [-1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.73720275e-09 8.59436821e-10 9.44271497e-11] [-1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [-1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.73720275e-09 8.59436821e-10 9.44271497e-11] [-1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [-1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.73720275e-09 8.59436821e-10 9.44271497e-11] [-1.24307255e-10 -1.93418012e-09 9.44271497e-11] [-1.73720275e-09 8.59436821e-10 9.44271497e-11] [ 1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [ 1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.73720275e-09 8.59436821e-10 9.44271497e-11] [ 1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [ 1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.73720275e-09 8.59436821e-10 9.44271497e-11] [ 1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [ 1.24307255e-10 1.93418012e-09 -9.44271497e-11]] stress = [-3.15464523e-11 -3.15464523e-11 -1.26438613e-10 -1.35360490e-25 -5.93574056e-26 4.41488633e-27] energy per atom = -30.312636827002247 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0